Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
SMILES	SCc1ccc(cc1)CS
InChI Key	IYPNRTQAOXLCQW-UHFFFAOYSA-N
Exact Mass	170.295 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
  Explore

  • More information
  • Go to resource

• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000595.1
License URL
Source	https://www.chemotion-repository.net/inchikey/IYPNRTQAOXLCQW-UHFFFAOYSA-N/CHMO0000595.1
Version
Author	Tilman Hans Köhler
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:47:22.562276
MetadataModified	2024-09-23T09:24:52.967348
MetadataPublished	2024-05-21

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : Jan26-2024 Date : 20240127 Start time : 15.35 h Instrument : Avance NEO Label : KT-664 ID : 291526 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
66043	PubChem
SCHEMBL127369	SureChEMBL
CB6348355	ChemicalBook
K48UBZ9IMD	FDA SRS
DTXSID1059313	EPA CompTox Dashboard
ZINC000000388282	ZINC
MCULE-9201172948	Mcule
J182.192J	Nikkaji
105-09-9	ACToR
482264	eMolecules
16214598	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.